(2S)-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-3-[4-(propan-2-yl)phenyl]propanoic acid

• ChemBase ID: 816308
• Molecular Formular: C27H27NO4
• Molecular Mass: 429.50758
• Monoisotopic Mass: 429.19400835
• SMILES: C(=O)([C@H](Cc1ccc(cc1)C(C)C)NC(=O)OCC1c2ccccc2c2ccccc12)O
• Canonical SMILES: O=C(N[C@H](C(=O)O)Cc1ccc(cc1)C(C)C)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C27H27NO4/c1-17(2)19-13-11-18(12-14-19)15-25(26(29)30)28-27(31)32-16-24-22-9-5-3-7-20(22)21-8-4-6-10-23(21)24/h3-14,17,24-25H,15-16H2,1-2H3,(H,28,31)(H,29,30)/t25-/m0/s1
• InChIKey: CYWZFTHNAOVKQG-VWLOTQADSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-3-[4-(propan-2-yl)phenyl]propanoic acid
• IUPAC Traditional name: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-(4-isopropylphenyl)propanoic acid
• Synonyms: (S)-2-(9H-FLUOREN-9-YLMETHOXYCARBONYLAMINO)-3-(4-ISOPROPYL-PHENYL)-PROPIONIC ACID

Database IDs

• CAS Number: 204384-73-6

CALCULATED PROPERTIES

• Acid pKa: 3.9805577
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.4184957
• LogD (pH = 7.4): 2.7765374
• Log P: 5.9466524
• Molar Refractivity: 123.3869 cm^3
• Polarizability: 49.053352 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 98%